Pakket: python3-rdkit (202503.1-5 en anderen)

Verwijzigingen voor python3-rdkit

Debian bronnen:

Het bronpakket rdkit downloaden:

Beheerders:

Externe bronnen:

Homepage [www.rdkit.org]

Vergelijkbare pakketten:

Collection of cheminformatics and machine-learning software

RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:

 * Chemical reaction handling and transforms
 * Substructure searching with SMARTS
 * Canonical SMILES
 * Molecule-molecule alignment
 * Large number of molecular descriptors, including topological,
   compositional, EState, SlogP/SMR, VSA and Feature-map vectors
 * Fragmentation using RECAP rules
 * 2D coordinate generation and depiction, including constrained depiction
 * 3D coordinate generation using geometry embedding
 * UFF and MMFF94 forcefields
 * Chirality support, including calculation of (R/S) stereochemistry codes
 * 2D pharmacophore searching
 * Fingerprinting, including Daylight-like, atom pairs, topological
   torsions, Morgan algorithm and MACCS keys
 * Calculation of shape similarity
 * Multi-molecule maximum common substructure
 * Machine-learning via clustering and information theory algorithms
 * Gasteiger-Marsili partial charge calculation

File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit binary format.

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dep: libboost-serialization1.83.0 (>= 1.83.0) [niet hppa]

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dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]

Operating system (e.g. diagnostics support) library
dep: libc6 (>= 2.29) [hppa]

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dep: libc6 (>= 2.32) [m68k, ppc64, sparc64]

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dep: libc6 (>= 2.41) [loong64]
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dep: libcairo2 (>= 1.4.10) [niet hppa]

Cairo 2D vector graphics library
dep: libcoordgen3 (>= 3.0.0) [hppa]

2D coordinate generation for chemical compounds

dep: libcoordgen3 (>= 3.0.2) [niet hppa]
dep: libfreetype6 (>= 2.2.1) [sparc64]

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dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]
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GCC support bibliotheek
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dep: python3 (<< 3.14) [niet hppa, m68k, ppc64, sparc64]

dep: python3 (>= 3.12~) [m68k, ppc64, sparc64]

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dep: python3 (>= 3.9~) [hppa]
dep: python3-numpy (>= 1:1.16.0~rc1) [hppa]

Python library for numerical computations (Python 3)

dep: python3-numpy (>= 1:1.25.0) [m68k, ppc64, sparc64]
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dep: rdkit-data

Collection of cheminformatics and machine-learning software (data files)

sug: rdkit-doc

Collection of cheminformatics and machine-learning software (documentation)

python3-rdkit downloaden

Pakket downloaden voor alle beschikbare platforms
Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	202503.1-5	4.380,9 kB	31.075,0 kB	[overzicht]
amd64	202503.1-5	4.578,2 kB	28.039,0 kB	[overzicht]
arm64	202503.1-5	4.255,9 kB	29.308,0 kB	[overzicht]
hppa (unofficial port)	202009.5-2	3.843,8 kB	24.156,0 kB	[overzicht]
loong64 (unofficial port)	202503.1-5	4.377,3 kB	29.173,0 kB	[overzicht]
m68k (unofficial port)	202409.2-2	4.153,6 kB	24.555,0 kB	[overzicht]
mips64el	202503.1-5	4.160,8 kB	31.648,0 kB	[overzicht]
ppc64 (unofficial port)	202409.2-2	4.170,0 kB	32.025,0 kB	[overzicht]
ppc64el	202503.1-5	4.408,1 kB	31.801,0 kB	[overzicht]
riscv64	202503.1-5	4.491,2 kB	25.202,0 kB	[overzicht]
sparc64 (unofficial port)	202309.3-6	3.957,3 kB	67.971,0 kB	[overzicht]